1. Field of the Invention
The present invention generally relates to molecule design support apparatuses and computer-readable storage media, and more particularly to a molecule design support apparatus for making a three-dimensional display of a molecular structure and performing a molecular structure assembling operation and to a computer-readable storage medium that stores a program for causing a computer to carry out such a molecular structure assembling operation.
The molecular design support apparatus and the computer-readable storage medium according to the present invention include Graphical User Interfaces (GUIs) and molecular design support tools.
2. Description of the Related Art
Due to the realization of high-performance computer systems, there are increased demands to make theoretical chemistry computations, such as computations of molecular orbits and molecular dynamics, in research of advanced technologies such as drug design. In order to execute such theoretical chemistry computations, it is necessary to use, as input data, not only the computation method but also the structure of the molecule that is the computation target. In the research of advanced technologies such as drug design, it is often necessary to search for a new molecular structure that can improve the effects of the property such as the polarizability, and for this reason, there are increased demands to assemble an arbitrary molecular structure. In order to satisfy such demands and to improve the work efficiency when assembling the molecular structure, various molecule design systems utilizing the graphic display function have been proposed. For example, Japanese Laid-Open Patent Applications No. 5-174109 and No. 5-128218, and http://software.fujitsu.com/jp/products/indust11.html, WinMOPAC (Fujitsu Limited) and CAChe (Fujitsu Limited) propose such molecule design systems.
The conventional technique for modifying the molecular structure tolerates, in most cases, a modification of only a bond direction that is determined for each type of atom, thereby inhibiting an arbitrary modification of the molecular structure. In addition, in a molecular structure assembling system which enables an arbitrary modification of the molecular structure, similarly to the GUI of the WinMOPAC manufactured by Fujitsu Limited, when internal coordinates of the molecule called the Z-matrix are used, only the bond angle and the dihedral angle included in the internal coordinates become the modifying targets. But because only the dihedral angle can be set from one direction in the internal coordinates, it is difficult to easily make an arbitrary modification of the molecular structure. In addition, in the molecular structure assembling system typified by the WinMOPAC, when a rotation operation is made with respect to the molecular structure having the ring structure, a portion that participates in the rotation and a portion that does not participate in the rotation become connected due to the ring formed thereby, and there was a problem in that a desired molecular structure cannot be obtained in many cases because the portion that was not intended to be modified is actually modified by the operation.